methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate

C27H27N5O4 — CID 66706328

IUPACmethyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
SMILESCNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1NC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C27H27N5O4/c1-29-23-13-10-20(27(35)32(15-14-26(34)36-2)22-6-4-3-5-7-22)16-24(23)31-25(33)18-30-21-11-8-19(17-28)9-12-21/h3-13,16,29-30H,14-15,18H2,1-2H3,(H,31,33)
InChIKeyBBDWFMAAKCHJSX-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.86
Rot. Bonds10

About methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate

methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate (PubChem CID 66706328) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
PubChem CID66706328
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Namemethyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
SMILESCNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1NC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C27H27N5O4/c1-29-23-13-10-20(27(35)32(15-14-26(34)36-2)22-6-4-3-5-7-22)16-24(23)31-25(33)18-30-21-11-8-19(17-28)9-12-21/h3-13,16,29-30H,14-15,18H2,1-2H3,(H,31,33)
InChIKeyBBDWFMAAKCHJSX-UHFFFAOYSA-N
XLogP3.86
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate with MolForge

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Related Compounds

methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
CID 18412419
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
CID 163963236
ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
CID 18412551
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
2-(4-cyanoanilino)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]acetamide
CID 26507789
N-ethyl-4-[[2-(4-methoxyanilino)acetyl]amino]-N-phenylbenzamide
CID 54812554
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
CID 54838181
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
CID 54838462

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate?
The IUPAC name of methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate (CID 66706328) is methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate.
What is the SMILES notation for methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate?
The canonical SMILES for methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate is CNc1ccc(C(=O)N(CCC(=O)OC)c2ccccc2)cc1NC(=O)CNc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate?
The InChIKey is BBDWFMAAKCHJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-29-23-13-10-20(27(35)32(15-14-26(34)36-2)22-6-4-3-5-7-22)16-24(23)31-25(33)18-30-21-11-8-19(17-28)9-12-21/h3-13,16,29-30H,14-15,18H2,1-2H3,(H,31,33).
What are the key properties of methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate?
methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate has a molecular weight of 485.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate is sourced from PubChem (CID 66706328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).